tert-butyl [6-(1-hydroxyethyl)-2,4-diiodo-3-methoxyphenyl] carbonate

C14H18I2O5 — CID 163643171

IUPACtert-butyl [6-(1-hydroxyethyl)-2,4-diiodo-3-methoxyphenyl] carbonate
SMILESCOc1c(I)cc(C(C)O)c(OC(=O)OC(C)(C)C)c1I
InChIInChI=1S/C14H18I2O5/c1-7(17)8-6-9(15)12(19-5)10(16)11(8)20-13(18)21-14(2,3)4/h6-7,17H,1-5H3
InChIKeyIGARJLQVYWCCOP-UHFFFAOYSA-N
MW520.10 g/mol
LogP4.27
Rot. Bonds3

About tert-butyl [6-(1-hydroxyethyl)-2,4-diiodo-3-methoxyphenyl] carbonate

tert-butyl [6-(1-hydroxyethyl)-2,4-diiodo-3-methoxyphenyl] carbonate (PubChem CID 163643171) has the molecular formula C14H18I2O5 and a molecular weight of 520.10 g/mol. Its IUPAC name is tert-butyl [6-(1-hydroxyethyl)-2,4-diiodo-3-methoxyphenyl] carbonate.

Molecular Properties

Compound Nametert-butyl [6-(1-hydroxyethyl)-2,4-diiodo-3-methoxyphenyl] carbonate
PubChem CID163643171
Molecular FormulaC14H18I2O5
Molecular Weight520.10 g/mol
Exact Mass519.92
IUPAC Nametert-butyl [6-(1-hydroxyethyl)-2,4-diiodo-3-methoxyphenyl] carbonate
SMILESCOc1c(I)cc(C(C)O)c(OC(=O)OC(C)(C)C)c1I
InChIInChI=1S/C14H18I2O5/c1-7(17)8-6-9(15)12(19-5)10(16)11(8)20-13(18)21-14(2,3)4/h6-7,17H,1-5H3
InChIKeyIGARJLQVYWCCOP-UHFFFAOYSA-N
XLogP4.27
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.10
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [6-(1-hydroxyethyl)-2,4-diiodo-3-methoxyphenyl] carbonate?
The IUPAC name of tert-butyl [6-(1-hydroxyethyl)-2,4-diiodo-3-methoxyphenyl] carbonate (CID 163643171) is tert-butyl [6-(1-hydroxyethyl)-2,4-diiodo-3-methoxyphenyl] carbonate.
What is the SMILES notation for tert-butyl [6-(1-hydroxyethyl)-2,4-diiodo-3-methoxyphenyl] carbonate?
The canonical SMILES for tert-butyl [6-(1-hydroxyethyl)-2,4-diiodo-3-methoxyphenyl] carbonate is COc1c(I)cc(C(C)O)c(OC(=O)OC(C)(C)C)c1I.
What is the InChIKey of tert-butyl [6-(1-hydroxyethyl)-2,4-diiodo-3-methoxyphenyl] carbonate?
The InChIKey is IGARJLQVYWCCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18I2O5/c1-7(17)8-6-9(15)12(19-5)10(16)11(8)20-13(18)21-14(2,3)4/h6-7,17H,1-5H3.
What are the key properties of tert-butyl [6-(1-hydroxyethyl)-2,4-diiodo-3-methoxyphenyl] carbonate?
tert-butyl [6-(1-hydroxyethyl)-2,4-diiodo-3-methoxyphenyl] carbonate has a molecular weight of 520.10 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [6-(1-hydroxyethyl)-2,4-diiodo-3-methoxyphenyl] carbonate is sourced from PubChem (CID 163643171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).